MMsINC Database Search


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MMsINC code: MMs03394840

Type: Neutral
Formula: C₁₉H₁₇BrO₅

SMILES:

Brc1cc(ccc1)\C=C\C(OCC(=O)c1ccc(OC)cc1OC)=O

InChI:

InChI=1/C19H17BrO5/c1-23-15-7-8-16(18(11-15)24-2)17(21)12-25-19(22)9-6-13-4-3-5-14(20)10-13/h3-11H,12H2,1-2H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.373 kcal/mol

Physical Properties
Molecular Weight: 405.244 g/mol	logS: -5.56283	SlogP: 3.9056	Reactive groups: 0

Topological Properties
Globularity: 0.00393355	Sterimol/B1: 1.969	Sterimol/B2: 2.37523	Sterimol/B3: 2.37636
Sterimol/B4: 8.17859	Sterimol/L: 20.5578

Surface and Volume Properties
Accessible surface: 660.073	Positive charged surface: 371.498	Negative charged surface: 288.575	Volume: 343.75
Hydrophobic surface: 570.259	Hydrophilic surface: 89.814

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.